7-fluoro-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 143630
• Molecular Formular: C10H5FO4
• Molecular Mass: 208.1427032
• Monoisotopic Mass: 208.01718686
• SMILES: c1cc2c(=O)cc(oc2cc1F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)oc(cc2=O)C(=O)O
• InChI: InChI=1S/C10H5FO4/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-4H,(H,13,14)
• InChIKey: NOSMZQCJSBUIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 7-fluoro-4-oxochromene-2-carboxylic acid
• Synonyms: 7-Fluoro-4-oxo-1(4H)-benzopyran-2-carboxylic acid; 7-Fluoro-4-oxo-4H-chromene-2-carboxylic acid; 7-Fluorochromone-2-carboxylic acid

Database IDs

• CAS Number: 128942-39-2
• MDL Number: MFCD11877866
• PubChem SID: 162237848
• PubChem CID: 14567874

CALCULATED PROPERTIES

• Acid pKa: 1.9887311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8078203
• LogD (pH = 7.4): -2.0846908
• Log P: 1.439809
• Molar Refractivity: 48.8098 cm^3
• Polarizability: 17.817009 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-245 °C

Safety Information

• German water hazard class: 1

Product Information

• Empirical Formula (Hill Notation): C10H5FO4

DETAILS

Sigma Aldrich - 732958

Packaging
250 mg in glass bottle
Application
Reactant for:
• Preparation of fluorocarboxychromone aminopiperidine-based melanin-concentrating hormone receptor 1 antagonists1